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		<title><![CDATA[Multiwfn forum / Automation of Multiwfn Scripts]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=1568</link>
		<description><![CDATA[The most recent posts in Automation of Multiwfn Scripts.]]></description>
		<lastBuildDate>Sat, 14 Dec 2024 05:49:56 +0000</lastBuildDate>
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			<title><![CDATA[Re: Automation of Multiwfn Scripts]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4765#p4765</link>
			<description><![CDATA[<p>Dear Jroy,</p><p>I cannot easily identify the reason from this output. I never use WSL, which is not a very standard Linux environment. Please try to use native Linux, or Linux guest system in virtual machine, or the Bash shell provided by cmder.</p><p>Best regards,</p><p>Tian</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Sat, 14 Dec 2024 05:49:56 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4765#p4765</guid>
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			<title><![CDATA[Automation of Multiwfn Scripts]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4764#p4764</link>
			<description><![CDATA[<p>Hi,</p><p>I was trying to extract the MO contribution with the use of the following script in WSL terminal:</p><p>----------------------------------<br />#!/bin/bash</p><p>cat &lt;&lt; EOF &gt;&gt; contri.txt<br />18<br />15<br />y<br />0<br />EOF</p><p>for inf in *.out ;do</p><p>.././Multiwfn.exe ${inf} &lt; contri.txt<br />#rm ./contri.txt -f</p><p>done<br />------------------------------------</p><p>./filename.sh</p><p>I am getting this error message:</p><p>19 Orbital localization analysis&#160; &#160; &#160;20 Visual study of weak interaction<br /> 21 Energy decomposition analysis<br /> 100 Other functions (Part 1)&#160; &#160; &#160; &#160; &#160;200 Other functions (Part 2)<br /> 300 Other functions (Part 3)<br />forrtl: An attempt was made to move the file pointer before the beginning of the file.<br />forrtl: severe (39): error during read, unit -4, file CONIN$<br />Image&#160; &#160; &#160; &#160; &#160; &#160; &#160; PC&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; Routine&#160; &#160; &#160; &#160; &#160; &#160; Line&#160; &#160; &#160; &#160; Source<br />Multiwfn&#160; &#160; &#160; &#160; &#160; &#160;00007FF635573ADF&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />Multiwfn&#160; &#160; &#160; &#160; &#160; &#160;00007FF635525A20&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />Multiwfn&#160; &#160; &#160; &#160; &#160; &#160;00007FF63511DC7D&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />Multiwfn&#160; &#160; &#160; &#160; &#160; &#160;00007FF635EEA04E&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />Multiwfn&#160; &#160; &#160; &#160; &#160; &#160;00007FF6361B71D4&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />KERNEL32.DLL&#160; &#160; &#160; &#160;00007FF9AEA37374&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />ntdll.dll&#160; &#160; &#160; &#160; &#160; 00007FF9B087CC91&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />forrtl: severe (28): CLOSE error, unit -4, file &quot;Unknown&quot;</p><br /><p>Would you please direct me where I did the mistake?</p><p>Thanks,<br />Jroy</p>]]></description>
			<author><![CDATA[dummy@example.com (jroy280)]]></author>
			<pubDate>Sat, 14 Dec 2024 05:27:20 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4764#p4764</guid>
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